cinosulfuron_CONF147_gas

Title:	cinosulfuron_CONF147_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426899
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cinosulfuron_CONF147_gas
S	-1.934220	-0.127594	-1.887727
O	-0.936230	1.365184	0.417163
O	-2.771797	-1.011980	-2.656820
O	-1.266748	0.991368	-2.511797
O	0.715641	4.049577	0.226719
O	-1.939815	-2.634418	-0.222699
O	4.436577	-2.782268	2.040341
O	3.289031	0.723629	-0.523370
N	-0.677907	-1.002005	-1.198096
N	0.258366	-2.553865	0.269383
N	1.788122	-0.869691	-0.178449
N	2.336530	-2.717025	1.177220
N	3.935186	-1.028103	0.775655
C	-2.869294	0.438183	-0.493986
C	-2.262464	1.213796	0.504121
C	-4.222938	0.152492	-0.453372
C	-3.062215	1.726433	1.521689
C	-0.217040	2.097295	1.393114
C	-5.008235	0.659380	0.569084
C	-4.421575	1.449035	1.542515
C	-0.218073	3.603420	1.158660
C	-0.886209	-2.081931	-0.390152
C	1.499440	-2.015213	0.413741
C	0.465695	3.673374	-1.107767
C	3.530778	-2.174472	1.312800
C	3.021519	-0.425145	0.047413
C	4.093258	-4.013929	2.659314
C	4.582178	1.286680	-0.338899
H	-4.656322	-0.470404	-1.222924
H	-2.645186	2.345567	2.303426
H	0.229152	-0.528992	-1.149327
H	0.806276	1.723405	1.335588
H	-0.589440	1.867787	2.397437
H	-6.065525	0.438561	0.601340
H	-5.024542	1.858847	2.342081
H	-1.236396	3.937923	0.904804
H	0.046814	4.084158	2.104865
H	0.099214	-3.402418	0.792634
H	1.097332	4.297443	-1.739020
H	0.706638	2.626898	-1.309029
H	-0.578555	3.835901	-1.396780
H	4.985785	-4.332177	3.190967
H	3.815374	-4.770177	1.925238
H	3.271116	-3.893502	3.365010
H	4.569801	2.225086	-0.885656
H	5.361178	0.636553	-0.736490
H	4.789854	1.476631	0.713847

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C14	1.771152
S1	N9	1.678841
S1	O4	1.444665
S1	O3	1.440548
O2	C18	1.416228
O2	C15	1.337676
O5	C24	1.408849
O5	C21	1.392621
O6	C22	1.201403
O7	C27	1.420558
O7	C25	1.311184
O8	C28	1.422422
O8	C26	1.310358
N9	C22	1.364699
N9	H31	1.024146
N10	C22	1.402769
N10	C23	1.360606
N10	H38	1.009536
N11	C26	1.330377
N11	C23	1.321456
N12	C23	1.332727
N12	C25	1.318702
N13	C25	1.328997
N13	C26	1.314794
C14	C15	1.402154
C14	C16	1.384060
C15	C17	1.392064
C16	C19	1.385295
C16	H29	1.080755
C17	C20	1.387531
C17	H30	1.080904
C18	C21	1.524264
C18	H33	1.095454
C18	H32	1.090999
C19	C20	1.383941
C19	H34	1.080585
C20	H35	1.082045
C21	H36	1.101507
C21	H37	1.093882
C24	H41	1.095628
C24	H40	1.092553
C24	H39	1.089453
C27	H44	1.090150
C27	H43	1.089953
C27	H42	1.086527
C28	H46	1.089764
C28	H47	1.089718
C28	H45	1.086141

Total SCF energy

	Value	Units
Total Energy	-1781.71774331	Eh
Nuclear Repulsion	3079.92029514	Eh
Electronic Energy	-4861.63803845	Eh
One Electron Energy	-8566.12794240	Eh
Two Electron Energy	3704.48990395	Eh
Potential Energy	-3557.06553009	Eh
Kinetic Energy	1775.34778678	Eh
Virial Ratio	2.00358800
Dispersion correction	-0.026287932	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.25654	-6.87161	1.38493
y	14.19589	-14.09772	0.09817
z	12.12980	-9.62517	2.50464
μ [Debye]			7.27899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71774331	Eh
Final Single Point Energy	-1781.74403124
Nuclear Repulsion	3079.92029514	Eh
Dispersion correction	-0.026287932	Eh

Report data

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